[Dock-fans] distribution problem
j_dessolin at yahoo.fr
Sun Oct 2 06:18:17 PDT 2005
I belong to a modeling group and as such have access
to different computers. I tried las week to redo some
calculations with the very same input files I used but
on a different Linux distribution. I started on Fedora
Core 3, and we are now changing our distributions for
ubuntu hoary. In both cases I re-compiled the mpich
(1.2.7) and dock soft after applying the bugfixes.
Here is my problem, I don't get the same number of
conformations and orientations I obtained with FC3.
Moreover, the best conformations obtained in the
*ranked.mol2 doesn't present the same energy result.
All the input files, structure files and cluster file
are identical. I will compare the obtained saved
orientations to check if these are also different very
quickly. In the meanwhile, I would be grateful if you
could tell me if you encountered this problem before.
If this is the case, I'll appreciate a message.
Happy docking to all.
j.dessolin at iecb.u-bordeaux.fr
Jean & Myriam DESSOLIN
n° maison 05.56.97.39.28.
portable : 06.80.52.00.23.
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> 33700 MERIGNAC
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